2-(3-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid

C20H21N3O3 — CID 50991117

IUPAC2-(3-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
SMILESCOc1cccc(-c2nc3ccc(C(=O)O)cc3nc2N(C)C(C)C)c1
InChIInChI=1S/C20H21N3O3/c1-12(2)23(3)19-18(13-6-5-7-15(10-13)26-4)21-16-9-8-14(20(24)25)11-17(16)22-19/h5-12H,1-4H3,(H,24,25)
InChIKeySAZXAYVKLHFVGW-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.85
Rot. Bonds5

About 2-(3-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid

2-(3-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid (PubChem CID 50991117) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
PubChem CID50991117
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name2-(3-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
SMILESCOc1cccc(-c2nc3ccc(C(=O)O)cc3nc2N(C)C(C)C)c1
InChIInChI=1S/C20H21N3O3/c1-12(2)23(3)19-18(13-6-5-7-15(10-13)26-4)21-16-9-8-14(20(24)25)11-17(16)22-19/h5-12H,1-4H3,(H,24,25)
InChIKeySAZXAYVKLHFVGW-UHFFFAOYSA-N
XLogP3.85
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(3-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid (CID 50991117) is 2-(3-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(3-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(3-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid is COc1cccc(-c2nc3ccc(C(=O)O)cc3nc2N(C)C(C)C)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
The InChIKey is SAZXAYVKLHFVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-12(2)23(3)19-18(13-6-5-7-15(10-13)26-4)21-16-9-8-14(20(24)25)11-17(16)22-19/h5-12H,1-4H3,(H,24,25).
What are the key properties of 2-(3-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
2-(3-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid has a molecular weight of 351.41 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 50991117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).